MMsINC Database Search


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MMsINC code: MMs01666581

Type: Neutral
Formula: C₁₇H₁₆N₄O₃S

SMILES:

s1cccc1C(=O)NCC(=O)NNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H16N4O3S/c22-15(8-11-9-18-13-5-2-1-4-12(11)13)20-21-16(23)10-19-17(24)14-6-3-7-25-14/h1-7,9,18H,8,10H2,(H,19,24)(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5998 kcal/mol

Physical Properties
Molecular Weight: 356.406 g/mol	logS: -3.91401	SlogP: 1.34927	Reactive groups: 0

Topological Properties
Globularity: 0.0350072	Sterimol/B1: 2.44049	Sterimol/B2: 2.7343	Sterimol/B3: 4.47756
Sterimol/B4: 6.72715	Sterimol/L: 20.9337

Surface and Volume Properties
Accessible surface: 628.343	Positive charged surface: 333.489	Negative charged surface: 291.244	Volume: 319.125
Hydrophobic surface: 428.163	Hydrophilic surface: 200.18

Pharmacophoric Properties
Hydrogen bond donors: 4	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.