MMsINC Database Search


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MMsINC code: MMs01938087

Type: Neutral
Formula: C₁₆H₁₃ClN₄O₃S

SMILES:

Clc1cc2[nH]c(SCC(=O)Nc3cc4OCCOc4cc3)nc2nc1

InChI:

InChI=1/C16H13ClN4O3S/c17-9-5-11-15(18-7-9)21-16(20-11)25-8-14(22)19-10-1-2-12-13(6-10)24-4-3-23-12/h1-2,5-7H,3-4,8H2,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1897 kcal/mol

Physical Properties
Molecular Weight: 376.824 g/mol	logS: -6.38696	SlogP: 3.1133	Reactive groups: 0

Topological Properties
Globularity: 0.0120647	Sterimol/B1: 2.15548	Sterimol/B2: 2.86576	Sterimol/B3: 3.83478
Sterimol/B4: 5.1908	Sterimol/L: 21.8943

Surface and Volume Properties
Accessible surface: 606.699	Positive charged surface: 365.908	Negative charged surface: 240.791	Volume: 313.125
Hydrophobic surface: 433.379	Hydrophilic surface: 173.32

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.