MMsINC Database Search


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MMsINC code: MMs01407637

Type: Tautomer
Formula: C₁₉H₂₁N₅O₃S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)c1nc(cn1N)-c1ccccc1

InChI:

InChI=1/C19H21N5O3S2/c1-23(2)29(26,27)16-10-8-15(9-11-16)21-18(25)13-28-19-22-17(12-24(19)20)14-6-4-3-5-7-14/h3-12H,13,20H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9247 kcal/mol

Physical Properties
Molecular Weight: 431.541 g/mol	logS: -5.89734	SlogP: 2.245	Reactive groups: 0

Topological Properties
Globularity: 0.0247433	Sterimol/B1: 3.75471	Sterimol/B2: 3.76221	Sterimol/B3: 4.0777
Sterimol/B4: 7.75997	Sterimol/L: 21.3173

Surface and Volume Properties
Accessible surface: 716.736	Positive charged surface: 438.696	Negative charged surface: 278.04	Volume: 382.375
Hydrophobic surface: 487.576	Hydrophilic surface: 229.16

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01407636
ENAMINE-ZINC03382169