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MMsINC code: MMs01068182

Type: Neutral
Formula: C₁₇H₂₁N₅O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)CN2CCN(CC2)c2ncccc2)cc1

InChI:

InChI=1/C17H21N5O3S/c18-26(24,25)15-6-4-14(5-7-15)20-17(23)13-21-9-11-22(12-10-21)16-3-1-2-8-19-16/h1-8H,9-13H2,(H,20,23)(H2,18,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.092 kcal/mol

Physical Properties
Molecular Weight: 375.453 g/mol	logS: -2.63518	SlogP: 0.4897	Reactive groups: 0

Topological Properties
Globularity: 0.0423638	Sterimol/B1: 2.59959	Sterimol/B2: 2.81249	Sterimol/B3: 4.38217
Sterimol/B4: 6.49753	Sterimol/L: 20.0987

Surface and Volume Properties
Accessible surface: 628.11	Positive charged surface: 424.009	Negative charged surface: 204.101	Volume: 334
Hydrophobic surface: 437.59	Hydrophilic surface: 190.52

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs01068183
CHEMDIV-ZINC06950046