MMsINC Database Search


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MMsINC code: MMs02039633

Type: Neutral
Formula: C₁₈H₁₇N₃OS

SMILES:

S(CCNC(=O)c1ccccc1)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C18H17N3OS/c22-17(15-9-5-2-6-10-15)19-11-12-23-18-20-13-16(21-18)14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8213 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -5.94789	SlogP: 3.5988	Reactive groups: 0

Topological Properties
Globularity: 0.00253564	Sterimol/B1: 2.37546	Sterimol/B2: 2.37641	Sterimol/B3: 4.07475
Sterimol/B4: 4.65592	Sterimol/L: 21.2577

Surface and Volume Properties
Accessible surface: 608.978	Positive charged surface: 349.224	Negative charged surface: 259.753	Volume: 314.625
Hydrophobic surface: 484	Hydrophilic surface: 124.978

Pharmacophoric Properties
Hydrogen bond donors: 3	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.