MMsINC Database Search


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MMsINC code: MMs01994671

Type: Neutral
Formula: C₂₃H₂₄N₄O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C23H24N4O3S/c1-18-5-11-21(12-6-18)31(29,30)25-20-9-7-19(8-10-20)23(28)27-16-14-26(15-17-27)22-4-2-3-13-24-22/h2-13,25H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.95 kcal/mol

Physical Properties
Molecular Weight: 436.536 g/mol	logS: -4.48449	SlogP: 3.15322	Reactive groups: 0

Topological Properties
Globularity: 0.0718751	Sterimol/B1: 2.20534	Sterimol/B2: 3.66642	Sterimol/B3: 3.85314
Sterimol/B4: 10.4262	Sterimol/L: 17.5167

Surface and Volume Properties
Accessible surface: 690.576	Positive charged surface: 436.097	Negative charged surface: 254.479	Volume: 401.625
Hydrophobic surface: 557.974	Hydrophilic surface: 132.602

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.