MMsINC Database Search


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MMsINC code: MMs01029821

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂S

SMILES:

Clc1ccc(cc1)CNC(=O)CN1c2c(SCC1=O)nc(cc2C)C

InChI:

InChI=1/C18H18ClN3O2S/c1-11-7-12(2)21-18-17(11)22(16(24)10-25-18)9-15(23)20-8-13-3-5-14(19)6-4-13/h3-7H,8-10H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.836 kcal/mol

Physical Properties
Molecular Weight: 375.88 g/mol	logS: -4.85296	SlogP: 3.37334	Reactive groups: 0

Topological Properties
Globularity: 0.0957265	Sterimol/B1: 2.27556	Sterimol/B2: 3.42757	Sterimol/B3: 6.29542
Sterimol/B4: 6.79151	Sterimol/L: 18.1268

Surface and Volume Properties
Accessible surface: 628.216	Positive charged surface: 340.82	Negative charged surface: 287.397	Volume: 335.875
Hydrophobic surface: 498.16	Hydrophilic surface: 130.056

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.