MMsINC Database Search


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MMsINC code: MMs01723712

Type: Neutral
Formula: C₁₈H₁₅N₄O₃S+

SMILES:

S(=O)(=O)(NC(=[NH2+])Nc1oc2c(n1)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H14N4O3S/c19-17(21-18-20-15-7-3-4-8-16(15)25-18)22-26(23,24)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H3,19,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-68.9519 kcal/mol

Physical Properties
Molecular Weight: 367.409 g/mol	logS: -6.76114	SlogP: 1.4865	Reactive groups: 0

Topological Properties
Globularity: 0.100503	Sterimol/B1: 2.75597	Sterimol/B2: 3.32566	Sterimol/B3: 4.88529
Sterimol/B4: 8.56735	Sterimol/L: 16.2087

Surface and Volume Properties
Accessible surface: 594.971	Positive charged surface: 315.075	Negative charged surface: 268.699	Volume: 322.5
Hydrophobic surface: 419.951	Hydrophilic surface: 175.02

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.