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ENAMINE-ZINC06933157

MMsINC code: MMs01712850

Type: Ionized
Formula: C₂₀H₂₁N₄O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)c1ccc(-n2nc(cc2C)C)cc1)C

InChI:

InChI=1/C20H22N4O3S/c1-13-12-14(2)24(23-13)18-8-4-17(5-9-18)20(25)22-15(3)16-6-10-19(11-7-16)28(21,26)27/h4-12,15H,1-3H3,(H3,21,22,25,26,27)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7521 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.479 g/mol	logS: -4.65781	SlogP: 3.04724	Reactive groups: 0

Topological Properties
Globularity: 0.0378186	Sterimol/B1: 2.69953	Sterimol/B2: 3.4636	Sterimol/B3: 3.91195
Sterimol/B4: 8.84057	Sterimol/L: 18.9984

Surface and Volume Properties
Accessible surface: 679.798	Positive charged surface: 345.561	Negative charged surface: 334.237	Volume: 370
Hydrophobic surface: 508.856	Hydrophilic surface: 170.942

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01712849
ENAMINE-ZINC06933157