MMsINC Database Search


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MMsINC code: MMs01211741

Type: Neutral
Formula: C₂₁H₂₄N₄O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NCc1occc1)c1nc(cc(n1)N(C)C)CC

InChI:

InChI=1/C21H24N4O2S/c1-4-17-12-19(25(2)3)24-21(23-17)28-14-15-7-9-16(10-8-15)20(26)22-13-18-6-5-11-27-18/h5-12H,4,13-14H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8024 kcal/mol

Physical Properties
Molecular Weight: 396.515 g/mol	logS: -6.09821	SlogP: 4.45307	Reactive groups: 0

Topological Properties
Globularity: 0.0573693	Sterimol/B1: 2.28282	Sterimol/B2: 4.64635	Sterimol/B3: 4.74293
Sterimol/B4: 9.25406	Sterimol/L: 19.9548

Surface and Volume Properties
Accessible surface: 719.465	Positive charged surface: 461.636	Negative charged surface: 257.829	Volume: 387.25
Hydrophobic surface: 571.904	Hydrophilic surface: 147.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.