MMsINC Database Search


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MMsINC code: MMs01561283

Type: Tautomer
Formula: C₁₇H₂₂N₄O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)CNCc2ccncc2)ccc1C

InChI:

InChI=1/C17H22N4O3S/c1-13-4-5-15(10-16(13)25(23,24)21(2)3)20-17(22)12-19-11-14-6-8-18-9-7-14/h4-10,19H,11-12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5046 kcal/mol

Physical Properties
Molecular Weight: 362.454 g/mol	logS: -1.9377	SlogP: 1.63502	Reactive groups: 0

Topological Properties
Globularity: 0.0489874	Sterimol/B1: 2.37344	Sterimol/B2: 3.69522	Sterimol/B3: 3.84584
Sterimol/B4: 7.82598	Sterimol/L: 18.1992

Surface and Volume Properties
Accessible surface: 632.496	Positive charged surface: 455.571	Negative charged surface: 176.926	Volume: 338.125
Hydrophobic surface: 502.368	Hydrophilic surface: 130.128

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01561282
ENAMINE-ZINC04871731