MMsINC Database Search


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MMsINC code: MMs03005045

Type: Neutral
Formula: C₉H₁₀N₂O₂S

SMILES:

S=C(N(C)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C9H10N2O2S/c1-10(2)9(14)7-4-3-5-8(6-7)11(12)13/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2807 kcal/mol

Physical Properties
Molecular Weight: 210.257 g/mol	logS: -3.68715	SlogP: 1.8319	Reactive groups: 0

Topological Properties
Globularity: 0.109206	Sterimol/B1: 2.03672	Sterimol/B2: 3.53365	Sterimol/B3: 5.29026
Sterimol/B4: 5.3787	Sterimol/L: 12.1709

Surface and Volume Properties
Accessible surface: 402.846	Positive charged surface: 207.473	Negative charged surface: 195.373	Volume: 191.25
Hydrophobic surface: 261.033	Hydrophilic surface: 141.813

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.