MMsINC Database Search


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MMsINC code: MMs02676540

Type: Neutral
Formula: C₇H₁₀N₂OS

SMILES:

S=C1NC(=O)C(=CN1)CCC

InChI:

InChI=1/C7H10N2OS/c1-2-3-5-4-8-7(11)9-6(5)10/h4H,2-3H2,1H3,(H2,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.6518 kcal/mol

Physical Properties
Molecular Weight: 170.236 g/mol	logS: -2.6954	SlogP: 0.6747	Reactive groups: 0

Topological Properties
Globularity: 0.0731368	Sterimol/B1: 2.67671	Sterimol/B2: 3.10787	Sterimol/B3: 3.6549
Sterimol/B4: 3.96224	Sterimol/L: 12.5008

Surface and Volume Properties
Accessible surface: 353.725	Positive charged surface: 193.919	Negative charged surface: 159.806	Volume: 157.375
Hydrophobic surface: 157.927	Hydrophilic surface: 195.798

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.