MMsINC Database Search


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MMsINC code: MMs00962955

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1cc2CC(N(c2cc1)C(=O)CC)C

InChI:

InChI=1/C18H21N3O3S/c1-3-18(22)21-13(2)10-14-11-16(7-8-17(14)21)25(23,24)20-12-15-6-4-5-9-19-15/h4-9,11,13,20H,3,10,12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6349 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -2.70185	SlogP: 2.51407	Reactive groups: 0

Topological Properties
Globularity: 0.131079	Sterimol/B1: 2.57077	Sterimol/B2: 3.71034	Sterimol/B3: 6.21467
Sterimol/B4: 7.50857	Sterimol/L: 17.1186

Surface and Volume Properties
Accessible surface: 608.073	Positive charged surface: 379.113	Negative charged surface: 228.96	Volume: 330.75
Hydrophobic surface: 441.238	Hydrophilic surface: 166.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.