MMsINC Database Search


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MMsINC code: MMs00283947

Type: Neutral
Formula: C₉H₁₇NO₄S₂

SMILES:

S(CCC(NC1CCS(=O)(=O)C1)C(O)=O)C

InChI:

InChI=1/C9H17NO4S2/c1-15-4-2-8(9(11)12)10-7-3-5-16(13,14)6-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4831 kcal/mol

Physical Properties
Molecular Weight: 267.37 g/mol	logS: -1.00875	SlogP: -0.0306	Reactive groups: 0

Topological Properties
Globularity: 0.0722702	Sterimol/B1: 2.78489	Sterimol/B2: 2.96683	Sterimol/B3: 3.08343
Sterimol/B4: 7.39779	Sterimol/L: 14.1776

Surface and Volume Properties
Accessible surface: 466.769	Positive charged surface: 272.278	Negative charged surface: 194.491	Volume: 230.875
Hydrophobic surface: 266.806	Hydrophilic surface: 199.963

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.