MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01029802

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂S

SMILES:

Clc1cc(ccc1)CNC(=O)CN1c2c(SCC1=O)nc(cc2C)C

InChI:

InChI=1/C18H18ClN3O2S/c1-11-6-12(2)21-18-17(11)22(16(24)10-25-18)9-15(23)20-8-13-4-3-5-14(19)7-13/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)=113.653 kcal/mol

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

Topological Properties
Globularity: 0.0964423	Sterimol/B1: 2.27056	Sterimol/B2: 4.61635	Sterimol/B3: 6.32336
Sterimol/B4: 6.76739	Sterimol/L: 16.967

Surface and Volume Properties
Accessible surface: 627.486	Positive charged surface: 340.582	Negative charged surface: 286.905	Volume: 337.5
Hydrophobic surface: 497.43	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.