MMsINC Database Search


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MMsINC code: MMs01568491

Type: Neutral
Formula: C₁₅H₁₄ClN₅O₂S

SMILES:

Clc1ncccc1NC(=O)CSc1nnc(n1C)-c1ccoc1C

InChI:

InChI=1/C15H14ClN5O2S/c1-9-10(5-7-23-9)14-19-20-15(21(14)2)24-8-12(22)18-11-4-3-6-17-13(11)16/h3-7H,8H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1923 kcal/mol

Physical Properties
Molecular Weight: 363.829 g/mol	logS: -5.88207	SlogP: 3.52192	Reactive groups: 0

Topological Properties
Globularity: 0.0167132	Sterimol/B1: 2.45572	Sterimol/B2: 2.91313	Sterimol/B3: 3.53133
Sterimol/B4: 6.5739	Sterimol/L: 19.5533

Surface and Volume Properties
Accessible surface: 602.037	Positive charged surface: 323.412	Negative charged surface: 278.625	Volume: 310.5
Hydrophobic surface: 462.085	Hydrophilic surface: 139.952

Pharmacophoric Properties
Hydrogen bond donors: 1	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.