MMsINC Database Search


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MMsINC code: MMs03188646

Type: Neutral
Formula: C₁₆H₁₈N₆O₃S

SMILES:

S=C(Nc1ccc([N+](=O)[O-])cc1OC)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C16H18N6O3S/c1-25-14-11-12(22(23)24)3-4-13(14)19-16(26)21-9-7-20(8-10-21)15-17-5-2-6-18-15/h2-6,11H,7-10H2,1H3,(H,19,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.85 kcal/mol

Physical Properties
Molecular Weight: 374.425 g/mol	logS: -4.99158	SlogP: 1.9124	Reactive groups: 0

Topological Properties
Globularity: 0.044377	Sterimol/B1: 2.48182	Sterimol/B2: 3.46138	Sterimol/B3: 3.90663
Sterimol/B4: 7.35382	Sterimol/L: 19.0369

Surface and Volume Properties
Accessible surface: 613.074	Positive charged surface: 418.614	Negative charged surface: 194.46	Volume: 328.625
Hydrophobic surface: 435.423	Hydrophilic surface: 177.651

Pharmacophoric Properties
Hydrogen bond donors: 1	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.