MMsINC Database Search


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MMsINC code: MMs02875437

Type: Neutral
Formula: C₁₈H₂₇N₃O₃S₂

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(=S)NC(=O)CC(C)C)cc1

InChI:

InChI=1/C18H27N3O3S2/c1-13(2)12-17(22)20-18(25)19-15-4-6-16(7-5-15)26(23,24)21-10-8-14(3)9-11-21/h4-7,13-14H,8-12H2,1-3H3,(H2,19,20,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.195 kcal/mol

Physical Properties
Molecular Weight: 397.564 g/mol	logS: -5.47296	SlogP: 2.9663	Reactive groups: 0

Topological Properties
Globularity: 0.0283349	Sterimol/B1: 2.43394	Sterimol/B2: 3.20218	Sterimol/B3: 5.24621
Sterimol/B4: 5.56562	Sterimol/L: 21.6705

Surface and Volume Properties
Accessible surface: 665.108	Positive charged surface: 435.232	Negative charged surface: 229.875	Volume: 369
Hydrophobic surface: 442.028	Hydrophilic surface: 223.08

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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Ions/Tautomers related molecules: no related molecules available.