MMsINC Database Search


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MMsINC code: MMs00234194

Type: Neutral
Formula: C₁₈H₁₅ClN₆O₂S

SMILES:

Clc1ccccc1Cn1c2c(nc1Sc1nc(ccn1)C)N(C)C(=O)NC2=O

InChI:

InChI=1/C18H15ClN6O2S/c1-10-7-8-20-16(21-10)28-18-22-14-13(15(26)23-17(27)24(14)2)25(18)9-11-5-3-4-6-12(11)19/h3-8H,9H2,1-2H3,(H,23,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1207 kcal/mol

Physical Properties
Molecular Weight: 414.877 g/mol	logS: -6.5615	SlogP: 3.40042	Reactive groups: 0

Topological Properties
Globularity: 0.0814362	Sterimol/B1: 3.69481	Sterimol/B2: 3.84069	Sterimol/B3: 4.37721
Sterimol/B4: 8.68342	Sterimol/L: 15.162

Surface and Volume Properties
Accessible surface: 597.571	Positive charged surface: 362.219	Negative charged surface: 235.352	Volume: 350
Hydrophobic surface: 439.032	Hydrophilic surface: 158.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.