MMsINC Database Search


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MMsINC code: MMs01014041

Type: Neutral
Formula: C₁₅H₁₃ClN₄OS

SMILES:

Clc1ccccc1CNC(=O)CSc1[nH]c2cccnc2n1

InChI:

InChI=1/C15H13ClN4OS/c16-11-5-2-1-4-10(11)8-18-13(21)9-22-15-19-12-6-3-7-17-14(12)20-15/h1-7H,8-9H2,(H,18,21)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4287 kcal/mol

Physical Properties
Molecular Weight: 332.815 g/mol	logS: -6.0814	SlogP: 3.2862	Reactive groups: 0

Topological Properties
Globularity: 0.0348087	Sterimol/B1: 2.419	Sterimol/B2: 3.79687	Sterimol/B3: 5.31792
Sterimol/B4: 5.93406	Sterimol/L: 18.3485

Surface and Volume Properties
Accessible surface: 578.444	Positive charged surface: 315.208	Negative charged surface: 263.236	Volume: 291.875
Hydrophobic surface: 413.927	Hydrophilic surface: 164.517

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.