MMsINC Database Search


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MMsINC code: MMs01206273

Type: Neutral
Formula: C₂₀H₂₂N₄O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)NCc1occc1)c1nc(cc(n1)N(C)C)C

InChI:

InChI=1/C20H22N4O2S/c1-14-10-18(24(2)3)23-20(22-14)27-13-15-6-4-7-16(11-15)19(25)21-12-17-8-5-9-26-17/h4-11H,12-13H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0724 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -5.89644	SlogP: 4.19912	Reactive groups: 0

Topological Properties
Globularity: 0.0451668	Sterimol/B1: 2.13703	Sterimol/B2: 2.89381	Sterimol/B3: 5.89799
Sterimol/B4: 8.07787	Sterimol/L: 22.0171

Surface and Volume Properties
Accessible surface: 703.109	Positive charged surface: 450.155	Negative charged surface: 252.954	Volume: 370.125
Hydrophobic surface: 576.366	Hydrophilic surface: 126.743

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

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Ions/Tautomers related molecules: no related molecules available.