MMsINC Database Search


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MMsINC code: MMs03032012

Type: Ionized
Formula: C₁₀H₁₅N₂O₃S-

SMILES:

S(=O)(=O)([O-])CNNC(Cc1ccccc1)C

InChI:

InChI=1/C10H16N2O3S/c1-9(12-11-8-16(13,14)15)7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3,(H,13,14,15)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0435 kcal/mol

Physical Properties
Molecular Weight: 243.307 g/mol	logS: -0.82735	SlogP: 0.21447	Reactive groups: 1

Topological Properties
Globularity: 0.0907608	Sterimol/B1: 2.34852	Sterimol/B2: 3.01985	Sterimol/B3: 3.20231
Sterimol/B4: 7.25966	Sterimol/L: 13.3422

Surface and Volume Properties
Accessible surface: 455.782	Positive charged surface: 236.178	Negative charged surface: 219.604	Volume: 221.75
Hydrophobic surface: 297.012	Hydrophilic surface: 158.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs03032011
PUBCHEM-ZINC03642930